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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH2ClCHClCH3 (Propane, 1,2-dichloro-)
1A C1
1910171554
InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3 INChIKey=KNKRKFALVUDBJE-UHFFFAOYSA-N
BLYP/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5287 |
-0.6870 |
0.3494 |
|
0.5398 |
-0.6790 |
0.3480 |
| Cl2 |
-2.3501 |
-0.1964 |
-0.0798 |
|
2.3525 |
-0.1613 |
-0.0860 |
| H3 |
-0.4315 |
-1.7180 |
-0.0046 |
|
0.4571 |
-1.7113 |
-0.0057 |
| H4 |
-0.4656 |
-0.6299 |
1.4421 |
|
0.4787 |
-0.6228 |
1.4409 |
| C5 |
0.4249 |
0.2746 |
-0.3513 |
|
-0.4298 |
0.2682 |
-0.3502 |
| H6 |
0.3345 |
0.2049 |
-1.4429 |
|
-0.3413 |
0.1998 |
-1.4420 |
| Cl7 |
2.1959 |
-0.5048 |
-0.0206 |
|
-2.1882 |
-0.5374 |
-0.0148 |
| C8 |
0.4261 |
1.7162 |
0.1507 |
|
-0.4513 |
1.7097 |
0.1518 |
| H9 |
-0.5588 |
2.1698 |
-0.0552 |
|
0.5262 |
2.1779 |
-0.0567 |
| H10 |
0.6107 |
1.7595 |
1.2361 |
|
-0.6336 |
1.7503 |
1.2376 |
| H11 |
1.1975 |
2.3095 |
-0.3618 |
|
-1.2328 |
2.2914 |
-0.3587 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
H3 |
H4 |
C5 |
H6 |
Cl7 |
C8 |
H9 |
H10 |
H11 |
| C1 |
| 1.9345 |
1.0944 |
1.0961 |
1.5248 |
2.1801 |
2.7557 |
2.5936 |
2.8854 |
2.8408 |
3.5306 |
| Cl2 |
1.9345 |
| 2.4499 |
2.4608 |
2.8277 |
3.0374 |
4.5568 |
3.3791 |
2.9678 |
3.7846 |
4.3525 |
| H3 |
1.0944 |
2.4499 |
| 1.8106 |
2.1963 |
2.5205 |
2.8941 |
3.5430 |
3.8902 |
3.8364 |
4.3591 |
| H4 |
1.0961 |
2.4608 |
1.8106 |
| 2.1971 |
3.1081 |
3.0396 |
2.8226 |
3.1763 |
2.6287 |
3.8289 |
| C5 |
1.5248 |
2.8277 |
2.1963 |
2.1971 |
|
1.0976 |
1.9630 |
1.5265 |
2.1557 |
2.1815 |
2.1767 |
| H6 |
2.1801 |
3.0374 |
2.5205 |
3.1081 |
1.0976 |
| 2.4478 |
2.1983 |
2.5660 |
3.1097 |
2.5186 |
| Cl7 |
2.7557 |
4.5568 |
2.8941 |
3.0396 |
1.9630 |
2.4478 |
| 2.8450 |
3.8397 |
3.0363 |
3.0055 |
| C8 |
2.5936 |
3.3791 |
3.5430 |
2.8226 |
1.5265 |
2.1983 |
2.8450 |
|
1.1037 |
1.1018 |
1.0999 |
| H9 |
2.8854 |
2.9678 |
3.8902 |
3.1763 |
2.1557 |
2.5660 |
3.8397 |
1.1037 |
| 1.7899 |
1.7884 |
| H10 |
2.8408 |
3.7846 |
3.8364 |
2.6287 |
2.1815 |
3.1097 |
3.0363 |
1.1018 |
1.7899 |
| 1.7889 |
| H11 |
3.5306 |
4.3525 |
4.3591 |
3.8289 |
2.1767 |
2.5186 |
3.0055 |
1.0999 |
1.7884 |
1.7889 |
|
Maximum atom distance is 4.5568Å
between atoms Cl2 and Cl7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
Cl7 |
103.677 |
|
C1 |
C5 |
C8 |
116.422 |
|
Cl2 |
C1 |
C5 |
109.082 |
|
Cl7 |
C5 |
C8 |
108.590 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
111.435 |
|
Cl2 |
C1 |
H3 |
104.525 |
|
Cl2 |
C1 |
H4 |
105.200 |
|
H3 |
C1 |
H4 |
111.498 |
|
H3 |
C1 |
C5 |
112.951 |
|
H4 |
C1 |
C5 |
112.907 |
|
C5 |
C8 |
H9 |
109.025 |
|
C5 |
C8 |
H10 |
111.175 |
|
C5 |
C8 |
H11 |
110.900 |
|
H6 |
C5 |
Cl7 |
102.509 |
|
H6 |
C5 |
C8 |
112.778 |
|
H9 |
C8 |
H10 |
108.493 |
|
H9 |
C8 |
H11 |
108.495 |
|
H10 |
C8 |
H11 |
108.682 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.